GENERAL INFO
| Title: | /noDisp/complexes sin-hZrCl5 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15556 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 1 Cl 5 Zr 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -2 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2349.02913169 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2349.0291317 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0008 | 0.0080 | -0.0525 | 0.0531 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -128.3254 | -128.3245 | -122.5185 | 0.0000 | 0.0006 | 0.0081 |
Report data
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